N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide

C13H18BrNO3 — CID 80660405

IUPACN-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C13H18BrNO3/c1-3-7-15(8-6-14)13(17)10-4-5-12(18-2)11(16)9-10/h4-5,9,16H,3,6-8H2,1-2H3
InChIKeyUWIIMKJFWIKYAT-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.65
Rot. Bonds6

About N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide

N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide (PubChem CID 80660405) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide
PubChem CID80660405
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C13H18BrNO3/c1-3-7-15(8-6-14)13(17)10-4-5-12(18-2)11(16)9-10/h4-5,9,16H,3,6-8H2,1-2H3
InChIKeyUWIIMKJFWIKYAT-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-hydroxy-4-methoxy-N-propylbenzamide
CID 79725829
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
3-hydroxy-4-methoxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 79672066
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
4-amino-3-methoxy-N,N-dipropylbenzamide
CID 104782274
4-methoxy-3-methylsulfonyl-N,N-dipropylbenzamide
CID 110416415
N-(3-aminopropyl)-3-hydroxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 79725938
N-(2-bromoethyl)-4-fluoro-3-methyl-N-propylbenzamide
CID 80660124
4-amino-3-hydroxy-N,N-dipropylbenzamide
CID 22411148
3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 107974886
3-(dipropylcarbamoyl)-4-methoxybenzoic acid
CID 129054402
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492573

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide (CID 80660405) is N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide is CCCN(CCBr)C(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide?
The InChIKey is UWIIMKJFWIKYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-7-15(8-6-14)13(17)10-4-5-12(18-2)11(16)9-10/h4-5,9,16H,3,6-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide?
N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-hydroxy-4-methoxy-N-propylbenzamide is sourced from PubChem (CID 80660405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).